Title: | bicyclopyrone_CONF815_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/297752 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C19H20F3NO5 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
F1 | C25 | 1.328366 |
F2 | C25 | 1.338559 |
F3 | C25 | 1.335868 |
O4 | C15 | 1.212124 |
O5 | C16 | 1.297554 |
O5 | H48 | 1.015059 |
O6 | C18 | 1.235461 |
O7 | C26 | 1.400803 |
O7 | C22 | 1.399169 |
O8 | C27 | 1.399265 |
O8 | C28 | 1.397523 |
N9 | C24 | 1.321176 |
N9 | C20 | 1.318062 |
C10 | C13 | 1.546835 |
C10 | C12 | 1.525955 |
C10 | C15 | 1.518330 |
C10 | H29 | 1.089788 |
C11 | C14 | 1.545658 |
C11 | C12 | 1.524602 |
C11 | C16 | 1.494574 |
C11 | H30 | 1.090465 |
C12 | H32 | 1.092280 |
C12 | H31 | 1.091777 |
C13 | C14 | 1.542568 |
C13 | H33 | 1.090283 |
C13 | H34 | 1.090115 |
C14 | H36 | 1.090801 |
C14 | H35 | 1.089947 |
C15 | C17 | 1.466914 |
C16 | C17 | 1.385628 |
C17 | C18 | 1.452762 |
C18 | C19 | 1.493649 |
C19 | C20 | 1.398771 |
C19 | C21 | 1.384050 |
C20 | C22 | 1.498769 |
C21 | C23 | 1.385996 |
C21 | H37 | 1.082105 |
C22 | H39 | 1.098751 |
C22 | H38 | 1.096288 |
C23 | C24 | 1.381175 |
C23 | H40 | 1.079964 |
C24 | C25 | 1.507157 |
C26 | C27 | 1.515008 |
C26 | H41 | 1.100254 |
C26 | H42 | 1.098413 |
C27 | H43 | 1.100008 |
C27 | H44 | 1.099835 |
C28 | H47 | 1.097792 |
C28 | H45 | 1.097640 |
C28 | H46 | 1.089243 |
Value | Units | |
---|---|---|
Total Energy | -1466.63449812 | Eh |
Nuclear Repulsion | 2843.68551930 | Eh |
Electronic Energy | -4310.32001742 | Eh |
One Electron Energy | -7665.45569257 | Eh |
Two Electron Energy | 3355.13567515 | Eh |
Potential Energy | -2927.55890951 | Eh |
Kinetic Energy | 1460.92441139 | Eh |
Virial Ratio | 2.00390854 | |
Dispersion correction | -0.027281435 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 52.55717 | -49.86492 | 2.69225 |
y | 27.74602 | -27.22215 | 0.52387 |
z | 5.94805 | -6.22113 | -0.27307 |
μ [Debye] | 7.00596 |
Total Energy | -1466.63449812 | Eh |
Nuclear Repulsion | 2843.6855193 | Eh |
Dispersion correction | -0.027281435 | Eh |